/usr/share/psi4/samples/sapt7/test.in is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 | #! SAPT0 open-shell computation of H2O-HO2 interaction energy
#! First with cc-pVDZ and density fitted integrals with UHF
#! Then with 6-31g and direct integrals, except for dispersion
#! that is computed with cc-pVDZ-ri density fitting with UHF.
memory 2 GB
molecule {
0 1
O 0.000000 0.000000 6.000000
H 0.000000 1.431500 4.890600
H 0.000000 -1.431500 4.890600
--
0 2
O 0.000000 0.000000 0.000000
O 0.000000 2.503900 0.000000
H 0.000000 -0.424700 -1.839500
units bohr
symmetry c1
no_reorient
no_com
}
set {
reference uhf
scf_type df
guess gwh
basis cc-pVDZ
df_basis_scf cc-pVDZ-jkfit
df_basis_sapt cc-pVDZ-ri
stability_analysis follow
}
energy('sapt0')
Eelst = psi4.get_variable("SAPT ELST ENERGY")
Eexch = psi4.get_variable("SAPT EXCH ENERGY")
Eind = psi4.get_variable("SAPT IND ENERGY")
Edisp = psi4.get_variable("SAPT DISP ENERGY")
ET = psi4.get_variable("SAPT ENERGY")
Eref = [ -0.00415587718, #TEST
0.00206359843, #TEST
-0.00032855780, #TEST
-0.00083437737, #TEST
-0.00325521392 ] #TEST
compare_values(Eref[0], Eelst, 7, "SAPT0 Eelst") #TEST
compare_values(Eref[1], Eexch, 7, "SAPT0 Eexch") #TEST
compare_values(Eref[2], Eind, 7, "SAPT0 Eind") #TEST
compare_values(Eref[3], Edisp, 7, "SAPT0 Edisp") #TEST
compare_values(Eref[4], ET, 7, "SAPT0 Etotal") #TEST
set {
guess gwh
basis 6-31g
df_basis_sapt cc-pVDZ-ri
scf_type direct
stability_analysis follow
}
energy('sapt0')
Eelst = psi4.get_variable("SAPT ELST ENERGY")
Eexch = psi4.get_variable("SAPT EXCH ENERGY")
Eind = psi4.get_variable("SAPT IND ENERGY")
Edisp = psi4.get_variable("SAPT DISP ENERGY")
ET = psi4.get_variable("SAPT ENERGY")
Eref = [ -0.00601846895, #TEST
0.00212658317, #TEST
-0.00038733010, #TEST
-0.00042434592, #TEST
-0.00470356179 ] #TEST
compare_values(Eref[0], Eelst, 7, "SAPT0 Eelst") #TEST
compare_values(Eref[1], Eexch, 7, "SAPT0 Eexch") #TEST
compare_values(Eref[2], Eind, 7, "SAPT0 Eind") #TEST
compare_values(Eref[3], Edisp, 7, "SAPT0 Edisp") #TEST
compare_values(Eref[4], ET, 7, "SAPT0 Etotal") #TEST
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